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| Author | Chin, C.–M.; Battle, P.D.; Hunter, E.C.; Avdeev, M.; Hendrickx, M.; Hadermann, J. | ||||
| Title | Magnetic properties of La3Ni2Sb Ta Nb1––O9; from relaxor to spin glass | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of solid state chemistry (Print) | Abbreviated Journal | Journal of Solid State Chemistry |
| Volume | 273 | Issue | Pages | 175-185 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Neutron diffraction experiments conducted at 5 K in a magnetic field 0 < H/kOe < 50 have shown that the monoclinic perovskite La3Ni2TaO9 behaves as a relaxor ferromagnet. Compositions in the series La3Ni2SbxTayNb1–x–yO9 have been synthesized in polycrystalline form. Electron microscopy, X–ray diffraction and neutron diffraction have shown that the solid solutions are largely homogeneous and monophasic. Magnetometry and neutron diffraction have shown that the relaxor magnetisation persists in low fields when x + y = 1 but is rapidly diminished by the introduction of niobium. This change in magnetic behaviour is ascribed to the differences in the d–orbital energies of Sb5+, Nb5+ and Ta5+. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000466261100026 | Publication Date | 2019-03-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
ISSN  |
0022-4596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | We thank EPSRC for funding through grant EP/M0189541. CMC thanks the Croucher Foundation and the University of Oxford for the award of a graduate scholarship. | Approved | no | ||
| Call Number | EMAT @ emat @c:irua:166445 | Serial | 6346 | ||
| Permanent link to this record | |||||
| Author | Parsons, T.G.; Hadermann, J.; Halasyamani, P.S.; Hayward, M.A. | ||||
| Title | Preparation of the noncentrosymmetric ferrimagnetic phase La0.9Ba0.1Mn0.96O2.43 by topochemical reduction | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 287 | Issue | Pages | 121356-121357 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Topochemical reduction of La0.9Ba0.1MnO3 with NaH at 225 degrees C yields the brownmillerite phase La0.9Ba0.1MnO2.5. However, reduction with CaH2 at 435 degrees C results in the formation of La0.9Ba0.1Mn0.96O2.43 via the deintercalation of both oxide anions and manganese cations from the parent perovskite phase. Electron and neutron diffraction data reveal La0.9Ba0.1Mn0.96O2.43 adopts a complex noncentrosymmetric structure, described in space group I23, confirmed by SHG measurements. Low-temperature neutron diffraction data reveal La0.9Ba0.1Mn0.96O2.43 adopts an ordered magnetic structure in which all the nearest neighbor interactions are antiferromagnetic. However, the presence of ordered manganese cation-vacancies results in a net ferrimagnetic structure with net saturated moment of 0.157(2) mu B per manganese center. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000533632700029 | Publication Date | 2020-04-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-4596 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.3 | Times cited | Open Access | Not_Open_Access | |
| Notes | ; We thank the EPSRC for funding this work and E. Suard for assisting with the collection of the neutron powder diffraction data. PSH thanks the Welch Foundation (Grant E-1457) for support. ; | Approved | Most recent IF: 3.3; 2020 IF: 2.299 | ||
| Call Number | UA @ admin @ c:irua:169450 | Serial | 6583 | ||
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| Author | Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. | ||||
| Title | Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 295 | Issue | Pages | 121914 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000615711800013 | Publication Date | 2020-12-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-4596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.299 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ admin @ c:irua:176663 | Serial | 6739 | ||
| Permanent link to this record | |||||
| Author | Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. | ||||
| Title | Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Solid State Chemistry | Abbreviated Journal | J Solid State Chem |
| Volume | 301 | Issue | Pages | 122324 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000684543700028 | Publication Date | 2021-06-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-4596 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.299 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.299 | |||
| Call Number | UA @ admin @ c:irua:181656 | Serial | 6864 | ||
| Permanent link to this record | |||||
| Author | Radaelli, P.G.; Marezio, M.; Tholence, J.L.; Debrion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G. | ||||
| Title | Crystal-structure of the double-hg-layer copper-oxide superconductor (Hg,Pr)2Ba2(Y,Ca)Cu2O8-\deltaas a function of doping | Type | A1 Journal article | ||
| Year | 1995 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 56 | Issue | 10 | Pages | 1471-1478 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The crystal structure of the newly discovered double-Hg-layer copper oxide superconductor (Hg, Pr)(2)Ba-2(Y, Ca)Cu2O8-delta was studied as a function of chemical doping using neutron and electron diffraction and high-resolution transmission electron microscopy (HREM). Rietveld refinements of the structural parameters from neutron powder diffraction data indicate that the oxygen site O3 on the mercury plane is highly defective, being both partially occupied and displaced from the high-symmetry position. The variable concentration of oxygen vacancies partially compensates for the cation doping and, together with the O3 displacement field, makes some of the Hg atoms acquire an unusual pyramidal coordination. HREM images confirm that the structure is of the '2212' type, with very few defects. In some grains, faint superstructure reflections were evidenced by electron diffraction, suggesting that both the oxygen vacancies and the O3 displacement field may order at least on a local scale. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1995RR95600025 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.853 | Times cited | 16 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:104423 | Serial | 574 | ||
| Permanent link to this record | |||||
| Author | Gillie, L.J.; Palmer, H.M.; Wright, A.J.; Hadermann, J.; Van Tendeloo, G.; Greaves, C. | ||||
| Title | Crystallographic and magnetic structures of Y0.8Sr2.2Mn2GaO8-\delta: a new vacancy-ordered perovskite structure | Type | A1 Journal article | ||
| Year | 2004 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 65 | Issue | Pages | 87-93 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000188127400014 | Publication Date | 2003-10-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 15 | Open Access | |
| Notes | Approved | Most recent IF: 2.059; 2004 IF: 0.988 | |||
| Call Number | UA @ lucian @ c:irua:43875 | Serial | 585 | ||
| Permanent link to this record | |||||
| Author | Bernaerts, D.; Amelinckx, S.; Van Tendeloo, G.; van Landuyt, J. | ||||
| Title | Electron microscopy of carbon nanotubes and related structures | Type | A1 Journal article | ||
| Year | 1997 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 58 | Issue | 11 | Pages | 1807-1813 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000071510100029 | Publication Date | 2003-04-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 12 | Open Access | |
| Notes | Approved | Most recent IF: 2.059; 1997 IF: 1.083 | |||
| Call Number | UA @ lucian @ c:irua:21425 | Serial | 959 | ||
| Permanent link to this record | |||||
| Author | Bussmann-Holder, A.; Dalal, N.; Michel, K.H. | ||||
| Title | Polarizability induced cooperative proton ordering, coexistence of order/disorder and displacive dynamics and isotope effects in hydrogen-bonded systems | Type | A1 Journal article | ||
| Year | 2000 | Publication | The journal of physics and chemistry of solids T2 – Williamsburg Workshop on Ferroelectrics 99, JAN 31-FEB 03, 1999, WILLIAMSBURG, VIRGINIA | Abbreviated Journal | J Phys Chem Solids |
| Volume | 61 | Issue | 2 | Pages | 271-274 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Despite the general belief that hydrogen-bonded ferro- and antiferroelectrics undergo a pure order/disorder transition at the structural instability, new NMR data and a new theoretical concept yield convincing evidence that a pronounced displacive component is present in these systems, which modifies substantially the temperature dependencies of the tunnel and lattice mode frequencies. The experiments and their interpretation are presented. (C) 1999 Elsevier Science Ltd. All rights reserved. | ||||
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| Publisher | Pergamon-elsevier science ltd | Place of Publication | Oxford | Editor | |
| Language | Wos | 000084147000020 | Publication Date | 2002-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.059; 2000 IF: 1.003 | |||
| Call Number | UA @ lucian @ c:irua:103469 | Serial | 2660 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. | ||||
| Title | A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO | Type | A1 Journal article | ||
| Year | 2013 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 74 | Issue | 1 | Pages | 45-50 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000311062500009 | Publication Date | 2012-08-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 36 | Open Access | |
| Notes | Fwo; Bof-Nio | Approved | Most recent IF: 2.059; 2013 IF: 1.594 | ||
| Call Number | UA @ lucian @ c:irua:101782 | Serial | 3004 | ||
| Permanent link to this record | |||||
| Author | Radaelli, P.G.; Marezio, M.; Tholence, J.L.; de Brion, S.; Santoro, A.; Huang, Q.; Capponi, J.J.; Chaillout, C.; Krekels, T.; Van Tendeloo, G. | ||||
| Title | Crystal structure of the double Hg-layer copper oxide superconductor (Hg, Pr)2Ba2(Y, Ca)Cu2O8-\delta as a function of doping | Type | A1 Journal article | ||
| Year | 1995 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 56 | Issue | 10 | Pages | 1471-1478 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1995RR95600025 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.853 | Times cited | 16 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:13323 | Serial | 573 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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| Author | De Beule, C.; Saniz, R.; Partoens, B. | ||||
| Title | Crystalline topological states at a topological insulator junction | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume | 128 | Issue | 128 | Pages | 144-151 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472693100013 | Publication Date | 2018-01-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3697 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.059 | Times cited | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: 2.059 | ||
| Call Number | UA @ admin @ c:irua:161391 | Serial | 5385 | ||
| Permanent link to this record | |||||
| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Accurate ab initio quartic force fields and thermochemistry of FNO and CINO | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of physical chemistry | Abbreviated Journal | |
| Volume | 98 | Issue | 44 | Pages | 11394-11400 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | A1994PP89400022 | Publication Date | 2005-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3654;1541-5740; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 21 | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12310 | Serial | 44 | ||
| Permanent link to this record | |||||
| Author | Van Tendeloo, G.; van Heurck, C.; van Landuyt, J.; Amelinckx, S.; Verheijen, M.A.; van Loosdrecht, P.H.M.; Meijer, G. | ||||
| Title | Phase transitions in C60 and the related microstructure: a study by electron diffraction and electron microscopy | Type | A1 Journal article | ||
| Year | 1992 | Publication | Journal of physical chemistry | Abbreviated Journal | |
| Volume | 96 | Issue | Pages | 7424-7430 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | A1992JM58600054 | Publication Date | 2005-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-3654;1541-5740; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 33 | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:4101 | Serial | 2594 | ||
| Permanent link to this record | |||||
| Author | Antipov, E.V.; Khasanova, N.R.; Pshirkov, J.S.; Putilin, S.N.; Bougerof, C.; Lebedev, O.I.; Van Tendeloo, G.; Baranov, A.; Park, Y.W. | ||||
| Title | The superconducting bismuth-based mixed oxides | Type | A1 Journal article | ||
| Year | 2003 | Publication | Journal of low temperature physics T2 – International Conference on Physics and Chemistry of Molecular and Oxide, Superconductors (MOS2002), AUG 13-18, 2002, HSINCHU, TAIWAN | Abbreviated Journal | J Low Temp Phys |
| Volume | 131 | Issue | 3-4 | Pages | 575-587 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The present paper describes the synthesis, characterization of mixed-valence bismuthates with 3- or 2-dimensional perovskite-like structures and structural criteria that influence superconductivity in these compounds. Single-phase samples of Sr1-xKxBiO3 were prepared for the broad range of K-content: 0.25 less than or equal to x less than or equal to 0.65. For these bismuthates the symmetry of the structure changes from monoclinic to orthorhombic and finally to tetragonal upon increasing the K-content thus resulting in the decrease of the Bi-O distances and reduction of the network distortions. Superconductivity with maximum T-c = 12K exists in the narrow range (x approximate to 0.5 – 0.6) within the stability field of the tetragonal phase (0.33 less than or equal to x less than or equal to 0.65), when the 3-dimensional octahedral framework has close to the ideal perovskite structure arrangement. At the same time compositions with close to optimal Bi-valence (x = 0.33 and 0.43) do not show any sign of superconductivity, probably, due to structural distortions. The layered type (BaK)(3)Bi2O7 and (Ba,K)(2)BiO4 bismuthates belonging to the A(n+1)B(n)O(3n+1) homologous series were investigated Buckling of the (BiO2) layers in the structure of the n = 2 member was revealed The formation of the n=1 bismuthate was found by Electron Microscopy and X-ray powder diffraction studies. Both types of compounds are considered to be possible candidates for new superconducting materials among bismuthates. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York | Editor | ||
| Language | Wos | 000181768000061 | Publication Date | 2003-04-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-2291; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.3 | Times cited | 3 | Open Access | |
| Notes | Approved | Most recent IF: 1.3; 2003 IF: 1.171 | |||
| Call Number | UA @ lucian @ c:irua:102803 | Serial | 3597 | ||
| Permanent link to this record | |||||
| Author | Vandeputte, D.F.; Jacob, W.A.; Van Grieken, R.E. | ||||
| Title | Influence of fixation procedures on the microanalysis of lead-induced intranuclear inclusions in rat kidney | Type | A1 Journal article | ||
| Year | 1990 | Publication | The journal of histochemistry and cytochemistry | Abbreviated Journal | |
| Volume | 38 | Issue | 3 | Pages | 331-337 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Using Laser Microprobe Mass Analysis (LAMMA), we studied the chemical composition of lead-induced intranuclear inclusions in rat kidney tissue prepared by three different wet chemical fixation procedures for transmission electron microscopy. Fixation with glutaraldehyde-Na2S gave the same results as fixation with glutaraldehyde only: a high lead concentration could be detected. Therefore, for lead strongly bound to proteins, precipitation procedures are not essential. Post-fixation with osmium tetroxide drastically changed the composition of the inclusions: the lead concentration decreased substantially, while sodium, calcium, and barium were introduced. The osmium tetroxide fixative was found to be the source of the contamination. It also contained aluminum, and we suggest that other proteins (e.g., in neurofibrillary tangles) might be able to take up Al out of solution and that care must be exercised in interpreting the microanalytical results of osmium-fixed material. For the microanalysis of the lead inclusions, fixation with glutaraldehyde only provides a good compromise between preservation of the ultrastructure and maintenance of the element distribution. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2011-04-01 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-1554 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:116831 | Serial | 8091 | ||
| Permanent link to this record | |||||
| Author | Prituzhalov, V.A.; Ardashnikova, E.I.; Vinogradov, A.A.; Dolgikh, V.A.; Videau, J.-J.; Fargin, E.; Abakumov, A.M.; Tarakina, N.V.; Van Tendeloo, G. | ||||
| Title | New anion-conducting solid solutions Bi1-xTex(O,F)2+\delta (x > 0.5) and glassceramic material on their base | Type | A1 Journal article | ||
| Year | 2011 | Publication | Journal of fluorine chemistry | Abbreviated Journal | J Fluorine Chem |
| Volume | 132 | Issue | 12 | Pages | 1110-1116 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The anion-excess fluorite-like solid solutions with general composition Bi1−xTex(O,F)2+δ (x > 0.5) have been synthesized by a solid state reaction of TeO2, BiF3 and Bi2O3 at 873 K with following quenching. The homogeneity areas and polymorphism of the I ↔ IV Bi1−xTex(O,F)2+δ phases were investigated. The crystal structure of the low temperature IV-Bi1−xTex(O,F)2+δ phase has been solved using electron diffraction and X-ray powder diffraction (a = 11.53051(9) Å, S.G. Ia-3, RI = 0.046, RP = 0.041). Glass formation area in the Bi2O3BiF3TeO2 (10% TiO2) system was investigated. IVBi1−xTex(O,F)2+δ phase starts to crystallize at short-time (0.53 h) annealing of oxyfluoride glasses at temperatures above Tg (600615 K). The ionic conductivity of the crystalline Bi1−xTex(O,F)2+δ phase and corresponding glass-ceramics was investigated. Activation energy of conductivity Ea = 0.41(2) eV for the IV-Bi1−xTex(O,F)2+δ crystalline samples and Ea = 0.73 eV for the glass-ceramic samples were obtained. Investigation of the oxyfluoride samples with a constant cation ratio demonstrates essential influence of excess fluorine anions on the ionic conductivity. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Lausanne | Editor | ||
| Language | Wos | 000296936300011 | Publication Date | 2011-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0022-1139; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.101 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 2.101; 2011 IF: 2.033 | |||
| Call Number | UA @ lucian @ c:irua:93687 | Serial | 2305 | ||
| Permanent link to this record | |||||
| Author | Singh, S.K.; Neek-Amal, M.; Peeters, F.M. | ||||
| Title | Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 140 | Issue | 7 | Pages | 074304-74309 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000332039900020 | Publication Date | 2014-02-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 30 | Open Access | |
| Notes | ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; | Approved | Most recent IF: 2.965; 2014 IF: 2.952 | ||
| Call Number | UA @ lucian @ c:irua:115857 | Serial | 1002 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | On the time scale associated with Monte Carlo simulations | Type | A1 Journal article | ||
| Year | 2014 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 141 | Issue | 20 | Pages | 204104 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000345641400005 | Publication Date | 2014-11-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 26 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2014 IF: 2.952 | |||
| Call Number | UA @ lucian @ c:irua:120667 | Serial | 2459 | ||
| Permanent link to this record | |||||
| Author | Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. | ||||
| Title | Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential | Type | A1 Journal article | ||
| Year | 2015 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 142 | Issue | 142 | Pages | 024902 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000348129700053 | Publication Date | 2015-01-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606;1089-7690; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 7 | Open Access | |
| Notes | ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; | Approved | Most recent IF: 2.965; 2015 IF: 2.952 | ||
| Call Number | c:irua:123832 | Serial | 3267 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Persson, B.N.J. | ||||
| Title | Adsorption of potassium and oxygen on graphite: a theoretical study | Type | A1 Journal article | ||
| Year | 1998 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 108 | Issue | Pages | 3332-3341 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000074379600032 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 91 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
| Call Number | UA @ lucian @ c:irua:19420 | Serial | 64 | ||
| Permanent link to this record | |||||
| Author | Nikolaev, A.V.; Prassides, K.; Michel, K.H. | ||||
| Title | Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides | Type | A1 Journal article | ||
| Year | 1998 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 108 | Issue | Pages | 4912-4923 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000072588400025 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 1998 IF: 3.147 | |||
| Call Number | UA @ lucian @ c:irua:23985 | Serial | 338 | ||
| Permanent link to this record | |||||
| Author | Lamoen, D.; Michel, K.H. | ||||
| Title | Crystal field, orientational order, and lattice contraction in solid C60 | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 101 | Issue | Pages | 1435-1443 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1994NW97900058 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.952 | Times cited | 39 | Open Access | |
| Notes | Approved | CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:9361 | Serial | 554 | ||
| Permanent link to this record | |||||
| Author | Verberck, B.; Michel, K.H.; Nikolaev, A.V. | ||||
| Title | Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions | Type | A1 Journal article | ||
| Year | 2002 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 116 | Issue | 23 | Pages | 10462-10474 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000175905800044 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 12 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
| Call Number | UA @ lucian @ c:irua:103350 | Serial | 578 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H. | ||||
| Title | Molecular structure and orientational ordering in solid C60 | Type | A1 Journal article | ||
| Year | 1992 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 97 | Issue | 7 | Pages | 5155-5162 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | A1992JR33800062 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.952 | Times cited | 20 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:2973 | Serial | 2185 | ||
| Permanent link to this record | |||||
| Author | Verberck, B.; Vliegenthart, G.A.; Gompper, G. | ||||
| Title | Orientational ordering in solid C60 fullerene-cubane | Type | A1 Journal article | ||
| Year | 2009 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 130 | Issue | 15 | Pages | 154510,1-154510,14 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000265486300036 | Publication Date | 2009-04-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2009 IF: 3.093 | |||
| Call Number | UA @ lucian @ c:irua:77258 | Serial | 2519 | ||
| Permanent link to this record | |||||
| Author | Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P. | ||||
| Title | Single chain elasticity and thermoelasticity of polyethylene | Type | A1 Journal article | ||
| Year | 2002 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 117 | Issue | 19 | Pages | 9028-9036 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000178934700046 | Publication Date | 2002-10-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 5 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
| Call Number | UA @ lucian @ c:irua:103862 | Serial | 3018 | ||
| Permanent link to this record | |||||
| Author | Nikolaev, A.V.; Michel, K.H. | ||||
| Title | Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs | Type | A1 Journal article | ||
| Year | 2005 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 122 | Issue | 6 | Pages | 064310-64314 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000226918100018 | Publication Date | 2005-02-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 11 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2005 IF: 3.138 | |||
| Call Number | UA @ lucian @ c:irua:102740 | Serial | 3377 | ||
| Permanent link to this record | |||||
| Author | Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M. | ||||
| Title | Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite | Type | A1 Journal article | ||
| Year | 2007 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
| Volume | 126 | Issue | 6 | Pages | 064304,1-15 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000244250200008 | Publication Date | 2007-02-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 2.965; 2007 IF: 3.044 | |||
| Call Number | UA @ lucian @ c:irua:63628 | Serial | 3381 | ||
| Permanent link to this record | |||||
| Author | Leys, F.E.; March, N.H.; Lamoen, D. | ||||
| Title | Thermodynamic consistency and integral equations for the liquid structure | Type | A1 Journal article | ||
| Year | 2002 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 117 | Issue | Pages | 10726 | |
| Keywords | A1 Journal article; Electron Microscopy for Materials Science (EMAT); | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | New York, N.Y. | Editor | ||
| Language | Wos | 000179495000031 | Publication Date | 2002-12-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606; | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | 2.965 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.965; 2002 IF: 2.998 | |||
| Call Number | UA @ lucian @ c:irua:41406 | Serial | 3634 | ||
| Permanent link to this record | |||||